| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1202519
Max Phase: Preclinical
Molecular Formula: C27H30ClFN4O4
Molecular Weight: 492.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(O)c(C(=O)c2ccc(CN[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F.Cl
Standard InChI: InChI=1S/C27H29FN4O4.ClH/c1-36-23-9-8-22(33)24(25(23)28)26(34)18-6-4-17(5-7-18)15-31-20-3-2-12-30-16-21(20)32-27(35)19-10-13-29-14-11-19;/h4-11,13-14,20-21,30-31,33H,2-3,12,15-16H2,1H3,(H,32,35);1H/t20-,21-;/m1./s1
Standard InChI Key: JDJSYZZSMSMJDU-MUCZFFFMSA-N
Associated Targets(Human)
Serine/threonine-protein kinase AKT 9192 Activities
Associated Targets(non-human)
cAMP-dependent protein kinase A 41 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 492.55 | Molecular Weight (Monoisotopic): 492.2173 | AlogP: 2.81 | #Rotatable Bonds: 8 |
| Polar Surface Area: 112.58 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.54 | CX Basic pKa: 9.50 | CX LogP: 2.00 | CX LogD: 1.85 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.36 | Np Likeness Score: -0.45 |
References
| 1. Breitenlechner CB, Wegge T, Berillon L, Graul K, Marzenell K, Friebe WG, Thomas U, Schumacher R, Huber R, Engh RA, Masjost B.. (2004) Structure-based optimization of novel azepane derivatives as PKB inhibitors., 47 (6): [PMID:14998327] [10.1021/jm0310479] |
Source
Source(1):